1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol

C27H35NO2 — CID 123292975

IUPAC1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol
SMILESCCN(CC)CCOc1ccc(C(O)(Cc2ccccc2)C2=CC=CCCC2)cc1
InChIInChI=1S/C27H35NO2/c1-3-28(4-2)20-21-30-26-18-16-25(17-19-26)27(29,22-23-12-8-7-9-13-23)24-14-10-5-6-11-15-24/h5,7-10,12-14,16-19,29H,3-4,6,11,15,20-22H2,1-2H3
InChIKeyJZCOFHFVKSNLNR-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.50
Rot. Bonds10

About 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol

1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol (PubChem CID 123292975) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol.

Molecular Properties

Compound Name1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol
PubChem CID123292975
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol
SMILESCCN(CC)CCOc1ccc(C(O)(Cc2ccccc2)C2=CC=CCCC2)cc1
InChIInChI=1S/C27H35NO2/c1-3-28(4-2)20-21-30-26-18-16-25(17-19-26)27(29,22-23-12-8-7-9-13-23)24-14-10-5-6-11-15-24/h5,7-10,12-14,16-19,29H,3-4,6,11,15,20-22H2,1-2H3
InChIKeyJZCOFHFVKSNLNR-UHFFFAOYSA-N
XLogP5.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)-1-phenylethanol
CID 21128725
3-[4-[2-(diethylamino)ethoxy]phenyl]pentan-3-amine
CID 138678165
2-(diethylamino)ethyl 2-hydroxy-3-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 24840421
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
CID 69460593
4-(diethylamino)-2-(4-methoxyphenyl)-1-phenylbutan-2-ol
CID 134112226
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
cyclohexane;(2S)-1-[2-(diethylamino)ethoxy]-2-phenylpropan-2-ol
CID 143910685
3-(dibenzylamino)-1,1-bis(4-phenylmethoxyphenyl)propan-1-ol
CID 70144042
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
(2R)-2-[[4-[2-(diethylamino)ethoxy]benzoyl]amino]-2-phenylacetic acid
CID 119367704

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol?
The IUPAC name of 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol (CID 123292975) is 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol.
What is the SMILES notation for 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol?
The canonical SMILES for 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol is CCN(CC)CCOc1ccc(C(O)(Cc2ccccc2)C2=CC=CCCC2)cc1.
What is the InChIKey of 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol?
The InChIKey is JZCOFHFVKSNLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-3-28(4-2)20-21-30-26-18-16-25(17-19-26)27(29,22-23-12-8-7-9-13-23)24-14-10-5-6-11-15-24/h5,7-10,12-14,16-19,29H,3-4,6,11,15,20-22H2,1-2H3.
What are the key properties of 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol?
1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol has a molecular weight of 405.58 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol is sourced from PubChem (CID 123292975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).